2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide

C28H23N5O8S — CID 4989233

About 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 4989233) has the molecular formula C28H23N5O8S and a molecular weight of 589.59 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 4989233
• Molecular Formula: C28H23N5O8S
• Molecular Weight: 589.59 g/mol
• Exact Mass: 589.13
• IUPAC Name: 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
• SMILES: O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NN=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C28H23N5O8S/c34-28(19-31(24-5-4-6-25(17-24)33(37)38)42(39,40)27-7-2-1-3-8-27)30-29-18-21-11-15-26(16-12-21)41-20-22-9-13-23(14-10-22)32(35)36/h1-18H,19-20H2,(H,30,34)
• InChIKey: RXYKYXBISOUFLR-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 174.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.59
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 4989233) is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NN=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?

The InChIKey is RXYKYXBISOUFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O8S/c34-28(19-31(24-5-4-6-25(17-24)33(37)38)42(39,40)27-7-2-1-3-8-27)30-29-18-21-11-15-26(16-12-21)41-20-22-9-13-23(14-10-22)32(35)36/h1-18H,19-20H2,(H,30,34).

What are the key properties of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 589.59 g/mol, XLogP of 4.43, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 4989233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).